CAS RN: 2270879-17-7
1-(3-(difluoromethyl)isothiazol-5-yl)-3-(2-fluoro-5-(hydroxymethyl)pyridin-4-yl)urea
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2270879-17-7
- Purity/Analytical Methods: >99.0%
2270879-17-7 / 1-[3-(difluoromethyl)-1,2-thiazol-5-yl]-3-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]urea
Basic Information
CAS
2270879-17-7
Multi CAS
No
Molecular Formula
C11H9F3N4O2S
Molecular Weight
318.280000
Exact Mass
318.039831
SMILES
C1=C(C(=CN=C1F)CO)NC(=O)NC2=CC(=NS2)C(F)F
InChI
InChI=1S/C11H9F3N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)
InChIKey
CKYCAIAVJIFWPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69.83
TPSA
87.14
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
1.6
Consensus LogP
2.26
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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